2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C36H37FN6O3Si — CID 71279858

IUPAC2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21
InChIInChI=1S/C36H37FN6O3Si/c1-47(2,3)17-16-46-23-42-22-29(36(44)45)33-35(42)38-19-30(39-33)32-28-15-14-26(37)18-31(28)43(40-32)27-20-41(21-27)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-19,22,27,34H,16-17,20-21,23H2,1-3H3,(H,44,45)
InChIKeyGNJODSVGUYGQJE-UHFFFAOYSA-N
MW648.81 g/mol
LogP7.24
Rot. Bonds11

About 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71279858) has the molecular formula C36H37FN6O3Si and a molecular weight of 648.81 g/mol. Its IUPAC name is 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71279858
Molecular FormulaC36H37FN6O3Si
Molecular Weight648.81 g/mol
Exact Mass648.27
IUPAC Name2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21
InChIInChI=1S/C36H37FN6O3Si/c1-47(2,3)17-16-46-23-42-22-29(36(44)45)33-35(42)38-19-30(39-33)32-28-15-14-26(37)18-31(28)43(40-32)27-20-41(21-27)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-19,22,27,34H,16-17,20-21,23H2,1-3H3,(H,44,45)
InChIKeyGNJODSVGUYGQJE-UHFFFAOYSA-N
XLogP7.24
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71279858) is 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21.
What is the InChIKey of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is GNJODSVGUYGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3Si/c1-47(2,3)17-16-46-23-42-22-29(36(44)45)33-35(42)38-19-30(39-33)32-28-15-14-26(37)18-31(28)43(40-32)27-20-41(21-27)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-19,22,27,34H,16-17,20-21,23H2,1-3H3,(H,44,45).
What are the key properties of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 648.81 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71279858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).